Gaussian 09 GINC-KIMIK2021 CBGUSER 000228716 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:11,18,16,17,14,15,9,10,12,13,5,19,4,8,6,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.1/rA:35OOO1CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s6;s6;s6;s4;s7s9;s7s10;s8;s8;s14;s15;s16s17;s2s3;s4;s5;s5;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10313.inp" -scrdir="/scratch/" chk=000228716.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 19 5 7 4 19 19 5 11 20 21 22 8 9 10 12 13 14 15 12 23 13 24 25 26 27 28 29 16 30 17 31 18 32 18 33 34 35 1.4579 1.3783 1.4736 1.369 1.2055 1.5339 1.5151 1.1184 1.1069 1.1021 1.4777 1.4007 1.4099 1.3989 1.4111 1.4044 1.4044 1.3992 1.0908 1.3885 1.091 1.1013 1.0977 1.0969 1.084 1.0877 1.397 1.0886 1.3971 1.0884 1.3987 1.0888 1.3986 1.0887 1.0878 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 4 2 2 2 5 5 11 1 1 1 4 4 21 8 8 9 1 1 12 6 6 14 6 6 12 6 6 13 4 4 4 25 25 26 7 7 9 7 7 10 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 19 5 11 20 11 20 20 4 21 22 21 22 22 9 10 10 12 13 13 14 15 15 12 23 23 13 24 24 25 26 27 26 27 27 9 28 28 10 29 29 16 30 30 17 31 31 18 32 32 18 33 33 17 34 34 3 35 35 118.0899 119.0297 102.4082 108.1932 107.9202 114.1776 111.1161 112.329 102.4313 109.5557 108.6973 111.5976 113.5392 110.6387 120.3443 120.0066 119.649 125.5428 112.5225 121.9344 120.1515 120.1818 119.6667 120.8724 119.7568 119.3698 120.5958 119.5443 119.859 110.7045 111.5028 112.2358 107.0083 107.0715 108.0681 118.3345 121.9113 119.754 118.6137 119.5408 121.8455 120.0115 119.8654 120.1215 120.0115 119.8723 120.1142 120.2259 119.8304 119.9437 120.2253 119.8322 119.9425 119.859 120.0673 120.0736 122.8567 106.9304 130.2129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 7 7 7 5 5 19 19 19 4 4 35 2 2 2 11 11 11 20 20 20 2 2 2 5 5 5 20 20 20 9 9 10 10 8 8 10 10 8 8 9 9 1 1 13 13 1 1 12 12 6 6 15 15 6 6 14 14 6 6 23 23 6 6 24 24 8 8 30 30 8 8 31 31 14 14 32 32 15 15 33 33 1 1 1 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 7 7 4 4 4 19 19 19 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 21 22 12 13 5 11 20 3 35 2 1 21 22 1 21 22 1 21 22 25 26 27 25 26 27 25 26 27 14 15 14 15 12 23 12 23 13 24 13 24 9 28 9 28 10 29 10 29 16 30 16 30 17 31 17 31 7 28 7 28 7 29 7 29 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 176.1037 57.5293 -63.4751 0.6631 -179.5274 156.9321 -82.1548 39.6203 0.9372 -179.101 179.9521 -120.1029 -2.9795 122.8908 123.2044 -119.6722 6.1981 -5.098 112.0254 -122.1043 66.857 -174.1304 -52.7182 -179.8472 -60.8346 60.5777 -52.1634 66.8492 -171.7386 -123.035 56.9606 56.9207 -123.0838 179.8811 0.2531 -0.0747 -179.7027 179.9561 0.3075 -0.0879 -179.7365 179.7504 -0.4253 -0.0422 179.7821 -179.9325 0.0942 -0.1151 179.9115 179.94 0.3954 -0.0556 -179.6002 179.9729 0.4781 -0.0315 -179.5263 0.1372 -179.691 179.7667 -0.0615 0.1793 -179.848 179.8268 -0.2005 0.0897 -179.8559 179.633 -0.3125 0.0851 -179.8315 179.5787 -0.338 -0.0363 179.9466 179.9093 -0.1078 -0.0514 179.9657 179.8652 -0.1177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 186 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 8742 LenP2D= 28072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.51D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00248 0.00284 0.00676 0.00987 0.01719 0.01730 0.01808 0.02000 0.02039 0.02043 0.02066 0.02082 0.02086 0.02090 0.02098 0.02103 0.02107 0.02113 0.02115 0.02119 0.02119 0.02150 0.02217 0.02252 0.03678 0.04103 0.05024 0.05605 0.05672 0.05780 0.05937 0.07676 0.11169 0.13408 0.15050 0.15355 0.15501 0.15899 0.15992 0.15993 0.15999 0.16000 0.16007 0.16011 0.16030 0.16043 0.16088 0.16508 0.18150 0.21857 0.21996 0.22011 0.22065 0.22940 0.23102 0.23396 0.23861 0.24319 0.25007 0.25114 0.25675 0.28563 0.30652 0.31324 0.31927 0.32981 0.33492 0.33587 0.33911 0.34051 0.34227 0.34699 0.34711 0.34801 0.34954 0.34960 0.34991 0.35044 0.35086 0.35294 0.35753 0.37317 0.38399 0.41281 0.41596 0.41645 0.43489 0.44702 0.45130 0.45195 0.45607 0.45895 0.46140 0.46598 0.48045 0.50034 0.50847 0.96233 RFO step: Lambda=-9.08831221D-09. 1 2 0.00095519 0.00000055 0.00000033 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.77210 2.65466 2.84526 2.61945 2.35648 2.88103 2.89899 2.08760 2.09466 2.09729 2.81653 2.68183 2.69353 2.67683 2.67693 2.68945 2.68944 2.66765 2.07073 2.65398 2.07030 2.08331 2.08844 2.08709 2.06754 2.06768 2.66662 2.07119 2.66662 2.07145 2.67265 2.07106 2.67282 2.07111 2.07037 2.09058 2.05591 2.04266 1.84154 1.89935 1.87873 1.97599 1.92478 1.93829 1.86978 1.92970 1.92209 1.92124 1.91432 1.90652 2.11877 2.11456 2.04985 2.17645 2.01498 2.09175 2.11127 2.11397 2.05794 2.12671 2.08508 2.07088 2.12117 2.08663 2.07498 1.92223 1.92479 1.94060 1.88344 1.89574 1.89575 2.08406 2.11782 2.08123 2.09282 2.07175 2.11857 2.11331 2.08592 2.08348 2.11334 2.08579 2.08357 2.10008 2.08852 2.09452 2.10001 2.08881 2.09430 2.08168 2.10074 2.10077 2.20015 1.88791 2.19512 3.10340 1.00978 -1.09882 0.01787 -3.12721 2.56223 -1.59528 0.50692 0.03108 -3.11216 3.13967 -1.31601 0.78301 2.88121 2.89181 -1.29235 0.80584 0.70806 2.80708 -1.37791 1.05087 3.12775 -1.05142 3.09257 -1.11374 0.99027 -1.01418 1.06271 -3.11647 -2.57132 0.56897 0.56815 -2.57474 3.13893 0.03213 -0.00062 -3.10742 -3.13800 0.03480 0.00155 -3.10884 3.13982 -0.01487 0.00186 3.13036 -3.13925 -0.00782 -0.00096 3.13047 -3.14128 0.03357 0.00157 -3.10676 -3.13766 0.03783 0.00267 -3.10503 -0.00106 -3.12984 3.10601 -0.02277 -0.00078 -3.13193 3.10981 -0.02134 -0.00396 -3.13373 3.10442 -0.02535 -0.00455 -3.13330 3.10319 -0.02556 0.00208 -3.14014 3.13181 -0.01042 0.00212 -3.13884 3.13083 -0.01013 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 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-0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 2.77214 2.65467 2.84521 2.61945 2.35650 2.88104 2.89896 2.08762 2.09465 2.09729 2.81656 2.68184 2.69353 2.67683 2.67693 2.68946 2.68945 2.66766 2.07072 2.65398 2.07029 2.08332 2.08845 2.08709 2.06754 2.06768 2.66662 2.07118 2.66662 2.07144 2.67265 2.07106 2.67282 2.07111 2.07037 2.09057 2.05595 2.04257 1.84152 1.89944 1.87874 1.97611 1.92469 1.93818 1.86974 1.92972 1.92208 1.92126 1.91434 1.90651 2.11877 2.11456 2.04985 2.17646 2.01495 2.09177 2.11128 2.11398 2.05793 2.12672 2.08505 2.07091 2.12117 2.08663 2.07498 1.92219 1.92475 1.94074 1.88340 1.89576 1.89572 2.08405 2.11781 2.08126 2.09281 2.07175 2.11858 2.11331 2.08592 2.08348 2.11334 2.08578 2.08357 2.10008 2.08854 2.09451 2.10001 2.08882 2.09429 2.08168 2.10073 2.10077 2.20013 1.88793 2.19513 3.10367 1.01004 -1.09855 0.01729 -3.12775 2.56409 -1.59324 0.50889 0.03109 -3.11213 3.13968 -1.31637 0.78266 2.88087 2.89128 -1.29287 0.80534 0.70766 2.80669 -1.37828 1.05015 3.12693 -1.05222 3.09195 -1.11446 0.98958 -1.01491 1.06187 -3.11728 -2.57115 0.56914 0.56834 -2.57455 3.13892 0.03214 -0.00065 -3.10743 -3.13798 0.03485 0.00159 -3.10877 3.13992 -0.01474 0.00191 3.13044 -3.13933 -0.00790 -0.00100 3.13043 -3.14127 0.03359 0.00158 -3.10674 -3.13766 0.03784 0.00267 -3.10501 -0.00108 -3.12988 3.10597 -0.02283 -0.00079 -3.13194 3.10978 -0.02138 -0.00397 -3.13374 3.10439 -0.02538 -0.00456 -3.13332 3.10317 -0.02559 0.00208 -3.14014 3.13181 -0.01041 0.00213 -3.13884 3.13085 -0.01012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.005356 0.000955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.050323e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 19 5 7 4 19 19 5 11 20 21 22 8 9 10 12 13 14 15 12 23 13 24 25 26 27 28 29 16 30 17 31 18 32 18 33 34 35 1.4669 1.4048 1.5056 1.3862 1.247 1.5246 1.5341 1.1047 1.1084 1.1098 1.4904 1.4192 1.4254 1.4165 1.4166 1.4232 1.4232 1.4117 1.0958 1.4044 1.0956 1.1024 1.1052 1.1044 1.0941 1.0942 1.4111 1.096 1.4111 1.0962 1.4143 1.096 1.4144 1.096 1.0956 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 4 2 2 2 5 5 11 1 1 1 4 4 21 8 8 9 1 1 12 6 6 14 6 6 12 6 6 13 4 4 4 25 25 26 7 7 9 7 7 10 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 19 5 11 20 11 20 20 4 21 22 21 22 22 9 10 10 12 13 13 14 15 15 12 23 23 13 24 24 25 26 27 26 27 27 9 28 28 10 29 29 16 30 30 17 31 31 18 32 32 18 33 33 17 34 34 3 35 35 117.7948 117.0361 105.5127 108.8247 107.6432 113.2159 110.2815 111.0561 107.1305 110.5637 110.1277 110.0789 109.6822 109.2355 121.3964 121.1554 117.448 124.7014 115.45 119.8483 120.9669 121.1217 117.9114 121.8517 119.4662 118.6528 121.5339 119.5551 118.8874 110.1358 110.2822 111.188 107.9134 108.6181 108.6187 119.4081 121.3421 119.2457 119.9099 118.7025 121.3849 121.0837 119.5144 119.3747 121.0852 119.5071 119.3795 120.3256 119.6636 120.0073 120.3218 119.6797 119.9944 119.2715 120.3633 120.3651 126.0593 108.1695 125.7711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 7 7 7 5 5 19 19 19 4 4 35 2 2 2 11 11 11 20 20 20 2 2 2 5 5 5 20 20 20 9 9 10 10 8 8 10 10 8 8 9 9 1 1 13 13 1 1 12 12 6 6 15 15 6 6 14 14 6 6 23 23 6 6 24 24 8 8 30 30 8 8 31 31 14 14 32 32 15 15 33 1 1 1 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 7 7 4 4 4 19 19 19 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 21 22 12 13 5 11 20 3 35 2 1 21 22 1 21 22 1 21 22 25 26 27 25 26 27 25 26 27 14 15 14 15 12 23 12 23 13 24 13 24 9 28 9 28 10 29 10 29 16 30 16 30 17 31 17 31 7 28 7 28 7 29 7 29 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 177.8118 57.8561 -62.9577 1.0241 -179.176 146.8049 -91.4028 29.0446 1.7806 -178.3134 179.8899 -75.4019 44.8634 165.0811 165.6883 -74.0464 46.1713 40.5687 160.834 -78.9483 60.2104 179.2071 -60.2421 177.1909 -63.8124 56.7385 -58.1081 60.8885 -178.5606 -147.3257 32.5996 32.5528 -147.5219 179.8472 1.8407 -0.0357 -178.0421 -179.7942 1.9936 0.089 -178.1232 179.8984 -0.8517 0.1067 179.3565 -179.8655 -0.4478 -0.0551 179.3626 -179.9824 1.9233 0.09 -178.0044 -179.7744 2.1673 0.1531 -177.9052 -0.061 -179.3267 177.9611 -1.3046 -0.0447 -179.4464 178.1791 -1.2226 -0.2271 -179.5493 177.8699 -1.4523 -0.2608 -179.5251 177.7999 -1.4644 0.1193 -179.9168 179.4392 -0.5968 0.1217 -179.8423 179.3836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:11,18,16,17,14,15,9,10,12,13,5,19,4,8,6,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.1/rA:35OOO1CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s6;s6;s6;s4;s7s9;s7s10;s8;s8;s14;s15;s16s17;s2s3;s4;s5;s5;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292107 0.000000 4.603888 2.262342 0.000000 2.332577 1.473625 2.752076 0.000000 1.457865 2.344301 4.148672 1.533878 0.000000 4.154183 7.106043 8.611788 6.415143 5.088475 0.000000 1.378284 4.456867 5.912497 3.646328 2.432543 2.782030 0.000000 5.631052 8.547642 10.063614 7.889715 6.542268 1.477717 4.259746 0.000000 3.706835 6.340190 8.102305 5.741878 4.278358 1.400662 2.402665 2.497357 0.000000 3.604364 6.729043 7.923221 5.934772 4.835121 1.409901 2.407454 2.501064 2.429708 0.000000 3.490711 2.421043 3.227946 1.515139 2.559711 7.445412 4.736957 8.902828 6.700458 7.018187 0.000000 2.469489 4.983447 6.783785 4.361384 2.881775 2.435338 1.398936 3.786933 1.399198 2.816194 5.325013 0.000000 2.319645 5.484643 6.577230 4.624688 3.673302 2.430785 1.411077 3.778853 2.809612 1.388538 5.732704 2.456919 0.000000 6.434813 9.243353 10.635946 8.701365 7.431885 2.498183 5.110674 1.404429 3.590669 3.112692 9.842931 4.794055 4.433410 0.000000 6.468741 9.395158 11.016170 8.657930 7.249204 2.498504 5.112875 1.404362 3.113635 3.595550 9.509305 4.445501 4.788535 2.428389 0.000000 7.813352 10.618459 12.030996 10.081243 8.785817 3.779406 6.475721 2.426251 4.786008 4.439483 11.197186 6.074951 5.792642 1.396998 2.798286 0.000000 7.841278 10.750812 12.367510 10.044057 8.632589 3.779688 6.477530 2.426268 4.440951 4.789043 10.906108 5.805106 6.067663 2.798295 1.397085 2.420825 0.000000 8.433850 11.308230 12.834217 10.689708 9.321152 4.281305 7.063333 2.803588 5.133230 5.133728 11.682001 6.503792 6.493454 2.423895 2.423894 1.398699 1.398618 0.000000 4.313445 1.369036 1.205479 2.450269 3.614637 8.179662 5.532858 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0.75251 0.56323 0.86429 0.88689 0.79266 0.03355 0.07984 0.04943 1.17439 0.81406 0.74911 0.65857 0.82521 0.91021 0.86443 0.06074 0.15158 0.13344 1.17429 0.81388 0.75165 0.43372 0.91415 0.84106 0.87555 -0.11937 0.08685 -0.09444 1.17442 0.81400 0.77829 0.28298 0.77065 0.86823 0.91717 -0.04977 0.09583 -0.01661 1.17433 0.81384 0.75574 0.42840 0.91727 0.92908 0.77121 -0.12688 -0.21385 0.22921 1.17436 0.81394 0.74975 0.56407 0.92401 0.81933 0.88157 0.09044 0.21181 0.17932 1.17437 0.81398 0.75301 0.53912 0.93087 0.81713 0.87703 0.08161 0.21914 0.17340 1.17419 0.81432 0.72704 0.68359 0.91839 0.88718 0.93300 0.21757 0.14974 0.22601 1.17427 0.81411 0.74533 0.51742 0.93104 0.84807 0.88353 0.03659 0.23930 0.17412 1.17432 0.81406 0.74924 0.54384 0.93306 0.83099 0.87850 0.07653 0.21196 0.18008 1.17436 0.81398 0.75255 0.54022 0.93005 0.93285 0.76534 0.08745 0.17658 0.24282 1.17436 0.81398 0.75262 0.53906 0.92854 0.93405 0.76571 0.07548 0.18633 0.24443 1.17439 0.81412 0.75592 0.50825 0.92709 0.93845 0.75518 0.01086 0.09788 0.24417 1.17439 0.81412 0.75582 0.50854 0.92853 0.93714 0.75517 0.02374 0.08625 0.24408 1.17438 0.81415 0.75519 0.51871 0.94336 0.91692 0.76170 0.14898 -0.02990 0.24246 1.17458 0.81413 0.81903 0.32964 0.77369 0.77285 0.95482 0.11784 0.12684 0.11664 0.50200 0.22079 0.51031 0.24464 0.51689 0.26146 0.51775 0.23319 0.51769 0.23030 0.50931 0.23405 0.50969 0.25958 0.51077 0.26062 0.52061 0.22683 0.51449 0.22868 0.51896 0.22993 0.51916 0.23078 0.51965 0.25113 0.51973 0.25137 0.51975 0.24798 0.51316 0.27604 0.6723 1.8991 -1.5864 2.5642 -113.2265 -104.8870 -110.0064 -10.3566 8.5458 -0.8911 -3.8532 4.4863 -0.6331 -10.3566 8.5458 -0.8911 175.8371 8.2229 45.5627 26.0640 60.6841 -41.9578 -28.2194 -4.1908 10.2452 -18.9079 -11661.1649 -709.4685 -444.4444 -404.8898 81.7611 -34.3801 27.3320 -253.0215 16.6419 -1950.1781 -1990.3196 -183.0315 134.3503 -60.3457 38.1934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:11,18,16,17,14,15,9,10,12,13,5,19,4,8,6,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.1/rA:35OOO1CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s6;s6;s6;s4;s7s9;s7s10;s8;s8;s14;s15;s16s17;s2s3;s4;s5;s5;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.934506 0.000000 4.333011 2.347621 0.000000 2.407012 1.505645 2.824491 0.000000 1.466931 2.412292 4.171741 1.524576 0.000000 4.257865 6.925433 8.486100 6.553510 5.167956 0.000000 1.404787 4.183420 5.699124 3.727704 2.459099 2.856275 0.000000 5.747834 8.385960 9.955266 8.036842 6.631281 1.490442 4.346712 0.000000 3.761841 6.274923 8.056584 5.798723 4.309005 1.419162 2.441939 2.537572 0.000000 3.685203 6.374522 7.648206 6.089858 4.899564 1.425355 2.441952 2.539927 2.431143 0.000000 3.787317 2.472040 3.458789 1.534081 2.553753 7.705523 4.985836 9.158503 6.770565 7.410179 0.000000 2.499132 4.938690 6.744183 4.395723 2.898391 2.474118 1.416520 3.841141 1.411660 2.821903 5.366982 0.000000 2.385452 5.070916 6.252514 4.781779 3.730460 2.469402 1.416572 3.834561 2.814718 1.404425 6.165903 2.451652 0.000000 6.573562 9.108916 10.571719 8.926252 7.603837 2.535704 5.221421 1.423197 3.770830 3.038135 10.156962 4.961907 4.417579 0.000000 6.616986 9.269978 10.925634 8.778267 7.305795 2.537636 5.228420 1.423193 3.042760 3.776459 9.745135 4.430731 4.960350 2.438698 0.000000 7.968301 10.502880 11.982143 10.312127 8.963220 3.834202 6.602688 2.467883 4.958161 4.424516 11.512654 6.242487 5.815884 1.411112 2.818374 0.000000 8.004231 10.642307 12.295797 10.183969 8.711235 3.835491 6.608229 2.467900 4.428534 4.961714 11.150342 5.828267 6.239031 2.818407 1.411114 2.440686 0.000000 8.607359 11.209911 12.787775 10.888663 9.463086 4.350440 7.206697 2.860000 5.232181 5.231781 11.972714 6.615527 6.607358 2.450887 2.450923 1.414304 1.414397 0.000000 3.862338 1.386153 1.246998 2.466928 3.631438 7.895814 5.159583 9.351183 7.407592 7.153343 3.262103 6.108756 5.800816 9.954543 10.331820 11.358588 11.690467 12.166844 0.000000 2.511118 2.120286 2.442042 1.104712 2.170792 6.723644 3.888277 8.209170 6.140969 6.080377 2.188962 4.787505 4.714890 9.046519 9.001668 10.440812 10.402227 11.063711 2.542367 0.000000 2.126688 2.524584 4.686136 2.171017 1.108444 5.172500 2.748782 6.576826 4.184471 5.091396 2.926436 2.837114 4.069226 7.537428 7.223834 8.866192 8.599949 9.346226 3.890030 3.070950 0.000000 2.122287 3.379594 4.917539 2.166989 1.109840 5.222136 2.778888 6.630807 4.240546 5.127918 2.702723 2.889138 4.094068 7.743247 7.118099 9.052365 8.523234 9.405474 4.548832 2.637227 1.808583 0.000000 4.653753 6.981119 8.889834 6.477020 4.954980 2.178230 3.427809 2.753319 1.095781 3.429509 7.280432 2.162631 3.910065 4.062671 2.773363 5.036850 4.066540 5.046731 8.194852 6.922968 4.689650 4.763329 0.000000 4.543406 7.154427 8.226983 6.939248 5.854559 2.184577 3.428138 2.756045 3.428899 1.095554 8.317877 3.917068 2.158525 2.769301 4.066762 4.061889 5.038653 5.044944 7.795274 6.821891 6.094528 6.118171 4.343673 0.000000 4.571936 2.719160 3.001592 2.175587 3.500655 8.655272 5.867084 10.125787 7.787766 8.251486 1.102439 6.377316 6.946410 11.068980 10.769518 12.443736 12.177612 12.960487 3.046205 2.518939 3.881495 3.744501 8.340575 9.101974 0.000000 4.060530 3.440107 4.215099 2.179489 2.845508 7.756305 5.148410 9.177359 6.783581 7.533339 1.105155 5.421818 6.347297 10.264800 9.645190 11.590158 11.044646 11.952434 4.209875 2.540186 3.389958 2.550577 7.241179 8.453213 1.785002 0.000000 4.191788 2.736162 4.185176 2.190419 2.804155 7.811565 5.237416 9.221706 6.756559 7.673419 1.104441 5.389776 6.515738 10.244691 9.747966 11.570471 11.131850 11.982218 3.716086 3.110561 2.751212 2.970022 7.138742 8.640738 1.792375 1.794587 0.000000 2.794109 4.749997 6.710372 4.112738 2.599879 3.453906 2.194499 4.704593 2.167710 3.915766 4.814827 1.094095 3.452307 5.892898 5.082487 7.111006 6.453871 7.359337 6.039414 4.689847 2.341773 2.407310 2.471721 5.011018 5.881328 4.826824 4.684169 0.000000 2.564399 4.950466 5.755362 4.770480 4.028319 3.466232 2.166258 4.722385 3.908707 2.184075 6.243838 3.434481 1.094172 5.101008 5.911620 6.474233 7.131756 7.380820 5.430889 4.504007 4.507922 4.514666 5.004004 2.503711 6.885651 6.484356 6.724642 4.348326 0.000000 6.288360 8.693876 10.046936 8.648286 7.430698 2.749475 5.029233 2.182583 4.056326 2.765088 9.970100 5.034480 4.049162 1.096025 3.435471 2.170207 3.913995 3.438545 9.428989 8.724569 7.381640 7.712661 4.559044 2.279402 10.816427 10.169943 10.098427 6.031339 4.563710 0.000000 6.368347 9.002744 10.700248 8.377514 6.883196 2.752643 5.042183 2.182613 2.774851 4.065091 9.214144 4.067241 5.037779 3.435531 1.096163 3.914076 2.170374 3.438748 10.133335 8.636886 6.816752 6.553351 2.288370 4.565406 10.268015 9.025015 9.193714 4.547913 6.048194 4.347624 0.000000 8.680293 11.131789 12.534106 11.039987 9.746800 4.707711 7.357093 3.455552 5.897326 5.087656 12.300271 7.120684 6.452219 2.173277 3.914289 1.095959 3.436322 2.179849 11.907580 11.138100 9.646068 9.914710 6.040267 4.553565 13.194247 12.432110 12.374038 8.024404 6.988658 2.491250 5.010026 0.000000 8.739060 11.367777 13.063977 10.827143 9.332670 4.709759 7.366181 3.455696 5.094495 5.902463 11.692437 6.467609 7.119781 3.914341 2.173471 3.436239 1.095982 2.179813 12.468218 11.072863 9.210709 9.041748 4.561248 6.043014 12.745783 11.514394 11.638871 6.969104 8.045417 5.009970 2.491681 4.345901 0.000000 9.702840 12.296161 13.875820 11.982173 10.551937 5.446032 8.302286 3.955592 6.303198 6.302269 13.056070 7.694991 7.686448 3.444656 3.444709 2.183360 2.183464 1.095592 13.250516 12.157869 10.420166 10.480549 6.054514 6.051776 14.049130 13.025238 13.051124 8.412095 8.434136 4.343007 4.343239 2.516228 2.516147 0.000000 4.509898 2.025255 2.095635 3.399455 4.368120 8.257349 5.675670 9.664560 7.824285 7.508366 4.155879 6.599197 6.223244 10.159066 10.708071 11.542969 12.028601 12.418026 1.106286 3.598299 4.406276 5.372596 8.598039 8.101551 3.930481 5.174322 4.403050 6.564228 5.840008 9.562356 10.587837 12.023189 12.845844 13.484620 0.000000 1.4126937 0.1120831 0.1061322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 208 208 208 208 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 8736 LenP2D= 27930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.23D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.540325401496 -843.562845335947 -0.022519934450 -843.734504702733 -0.171659366786 -843.233101896220 0.501402806512 -843.814054777645 -0.580952881424 -843.855779095943 -0.041724318298 -843.857417034521 -0.001637938578 -843.857505781999 -0.000088747478 -843.857522550125 -0.000016768126 -843.857525753519 -0.000003203394 -843.857555635787 -0.000029882269 -843.857555850638 -0.000000214850 -843.857555786667 0.000000063971 -843.857555948525 -0.000000161858 -843.857555957574 -0.000000009049 -843.857555957680 -0.000000000106 -843.857555957724 -0.000000000044 -843.857555957758 -0.000000000034 -843.857555958 18 8.406568169232e+02 -4.500938504757e+03 1.549897354937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.64487276e-01 7.47181413e-01 -6.24123448e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007612567 -0.001566962 0.002311633 0.005309206 0.000312045 -0.024623558 -0.035726033 -0.022292520 0.053479211 0.002341216 0.002081094 -0.002783566 0.001428336 -0.006328482 0.011043316 0.008970876 -0.000492753 -0.000142070 -0.000420262 -0.006788288 0.011177830 -0.009284542 0.000506849 0.000223317 0.002257677 0.005912449 -0.003748303 0.004085152 -0.006420939 0.003947534 -0.011063953 0.004370830 0.008013359 -0.002089597 0.002496938 -0.002968573 0.000901674 0.000341952 -0.001206981 -0.001068190 -0.005552948 0.002401828 -0.000570400 0.005446911 -0.002294945 0.004874451 -0.009496474 -0.000069719 0.005527461 0.009180791 -0.000298833 0.010534037 -0.000312315 -0.000294786 0.024711329 0.016024721 -0.036300418 0.002323429 0.008404477 -0.005379012 -0.003717714 0.002201962 -0.000543300 -0.002249793 0.004527665 -0.001965955 0.002278513 0.000871631 -0.002259061 0.002168369 -0.001042956 0.002074799 -0.001169670 -0.001414131 0.001103502 0.003625851 0.001661584 0.003235985 0.002501499 0.002100335 -0.005199807 -0.003919797 0.003250003 -0.004399097 -0.003258331 -0.001101806 0.002217233 -0.003189890 -0.003731949 -0.000516062 -0.003047963 0.003976774 0.000727265 0.002470619 -0.004316489 -0.000521967 0.002781134 0.004204807 0.000366755 0.005487653 -0.000163768 -0.000133756 -0.006189781 -0.006851039 -0.006673800 0.053479211 0.009447996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.874900805381 -843.874918078046 -0.000017272665 -843.874918199668 -0.000000121622 -843.874918188452 0.000000011216 -843.874918220561 -0.000000032109 -843.874918221738 -0.000000001176 -843.874918221755 -0.000000000017 -843.874918221755 0.000000000000 -843.874918222 8 8.397009388087e+02 -4.477397638304e+03 1.538654443599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V 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-0.00410 0.00255 0.00424 0.06903 -0.07545 -0.00112 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13232 0.85935 0.94416 0.90864 0.99838 1.17005 1.26441 0.20824 0.34684 0.42878 1.13245 0.85926 0.95742 0.88154 1.17138 1.05963 1.17637 0.36388 0.24255 0.39094 1.13257 0.85916 0.97921 0.85863 1.07048 1.22326 1.07388 0.35675 0.42549 0.25682 1.17447 0.81399 0.74646 0.57516 0.89035 0.78727 0.86180 0.04334 0.02597 0.11910 1.17438 0.81411 0.74625 0.63029 0.83927 0.82628 0.93344 0.05313 0.09651 0.17128 1.17434 0.81389 0.75157 0.45448 0.90489 0.88508 0.81864 -0.11542 -0.12110 0.08076 1.17446 0.81402 0.77643 0.30247 0.75867 0.92670 0.84734 -0.04084 -0.03573 0.12071 1.17437 0.81387 0.75502 0.44985 0.90617 0.92186 0.76775 -0.12081 -0.23348 0.22616 1.17438 0.81395 0.74824 0.58249 0.91772 0.88658 0.80623 0.09278 0.16801 0.21014 1.17439 0.81401 0.75148 0.55701 0.92260 0.88527 0.80299 0.08453 0.17079 0.20822 1.17421 0.81434 0.72577 0.69211 0.90854 0.88411 0.92987 0.20354 0.15510 0.20495 1.17431 0.81411 0.74452 0.53888 0.92296 0.88750 0.83010 0.03351 0.16691 0.24579 1.17434 0.81408 0.74763 0.56089 0.92460 0.88691 0.81878 0.07555 0.17051 0.22466 1.17438 0.81402 0.75086 0.55917 0.92319 0.92626 0.76283 0.07873 0.16258 0.24572 1.17438 0.81402 0.75082 0.55734 0.92259 0.92605 0.76387 0.07245 0.16595 0.24796 1.17442 0.81413 0.75485 0.52589 0.91954 0.93163 0.75236 0.02017 0.09384 0.24793 1.17442 0.81413 0.75464 0.52677 0.92000 0.93109 0.75248 0.02479 0.09066 0.24786 1.17442 0.81417 0.75515 0.53023 0.93704 0.90873 0.75675 0.14841 -0.02682 0.24609 1.17467 0.81414 0.81876 0.34549 0.74847 0.82236 0.88634 0.12449 0.13482 0.10980 0.50729 0.22968 0.51027 0.26369 0.51115 0.28611 0.51649 0.24690 0.51639 0.24298 0.50777 0.23897 0.50719 0.27353 0.50796 0.26922 0.51704 0.23952 0.51174 0.23633 0.51690 0.24679 0.51711 0.24780 0.51626 0.25909 0.51632 0.25954 0.51595 0.25513 0.50735 0.28465 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.261177 -0.235424 -0.236254 -0.037898 -0.284943 0.352886 0.355780 0.339252 -0.400510 -0.371284 -0.692542 -0.358587 -0.397949 -0.397747 -0.395425 -0.234759 -0.236828 -0.244161 0.020657 0.263034 0.226040 0.202738 0.236608 0.240634 0.253265 0.219285 0.222827 0.243440 0.251924 0.236314 0.235089 0.224660 0.224137 0.228922 0.207993 0.00000 2.81994596e-01 1.00796097e+00 -5.79853360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7168 2.5620 -1.4738 3.0413 -113.4729 -99.7696 -115.7585 -12.8829 8.7813 0.0166 -3.8059 9.8974 -6.0915 -12.8829 8.7813 0.0166 182.3692 14.3727 40.4441 16.9560 73.0364 -50.7970 -20.6573 4.2133 5.3714 -21.1701 -11726.8634 -890.9764 -299.4931 -442.0856 209.4079 -16.1218 54.8218 -155.2973 46.2469 -1934.6720 -2078.2664 -193.8265 167.5553 -4.3337 10.2605 0 -843.8749182 7.573E-9 5.399E-6 -2.8296091,7.3584983,-4.5288892,-9.5781248,6.5286581,0.0123311 C01 [X(C16H16O3)] 0.2819946 1.007961 -0.5798534 @ -0.000000759 -0.000021440 -0.000000795 0.000006029 0.000006659 -0.000005391 -0.000001859 -0.000002052 0.000000134 -0.000005953 0.000009414 -0.000004033 -0.000009866 0.000006605 -0.000005226 -0.000004658 0.000001840 -0.000001759 0.000014807 0.000005183 0.000003376 0.000003598 0.000003379 -0.000000352 -0.000002762 0.000003294 -0.000002308 0.000001407 -0.000001882 -0.000000427 0.000011990 -0.000029135 0.000000016 -0.000003322 -0.000000351 -0.000004130 -0.000004496 -0.000004315 0.000004048 0.000002020 0.000000717 -0.000003544 0.000002860 0.000004109 0.000000431 0.000000372 0.000003139 -0.000003438 -0.000001933 0.000005339 0.000000435 0.000000024 0.000004100 -0.000001261 -0.000004268 -0.000007188 0.000005115 0.000004607 -0.000000388 0.000005862 -0.000001278 0.000000153 0.000003452 -0.000000042 -0.000002534 0.000001858 0.000000886 0.000000141 0.000002158 0.000000769 0.000003050 -0.000002473 -0.000005202 -0.000007525 0.000001425 -0.000004751 -0.000002848 0.000006097 -0.000006403 0.000005781 0.000005659 -0.000001306 0.000000070 0.000006086 0.000000974 -0.000000051 -0.000002265 0.000002885 0.000003525 -0.000004040 -0.000001318 0.000000589 0.000001665 0.000003163 0.000004818 -0.000003515 -0.000000129 0.000003670 0.000000118 0.000000502 0.000004864 -0.000001935 0.000003413 -0.000000729 -0.000001045 240.16939999999988 AuxInfo=1/0/N:11,18,16,17,14,15,9,10,12,13,5,19,4,8,6,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.1/rA:35OOO1CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s6;s6;s6;s4;s7s9;s7s10;s8;s8;s14;s15;s16s17;s2s3;s4;s5;s5;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000228716 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:11,18,16,17,14,15,9,10,12,13,5,19,4,8,6,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.1/rA:35OOO1CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s6;s6;s6;s4;s7s9;s7s10;s8;s8;s14;s15;s16s17;s2s3;s4;s5;s5;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11310.inp" -scrdir="/scratch/" chk=000228716-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000033 0.042992 0.013324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.354152e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.1673646188 222 520 222 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:11,18,16,17,14,15,9,10,12,13,5,19,4,8,6,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.1/rA:35OOO1CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s6;s6;s6;s4;s7s9;s7s10;s8;s8;s14;s15;s16s17;s2s3;s4;s5;s5;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.934507 0.000000 4.333010 2.347621 0.000000 2.407012 1.505645 2.824490 0.000000 1.466931 2.412293 4.171740 1.524577 0.000000 4.257865 6.925433 8.486100 6.553510 5.167955 0.000000 1.404787 4.183420 5.699123 3.727704 2.459099 2.856275 0.000000 5.747834 8.385961 9.955266 8.036842 6.631281 1.490443 4.346712 0.000000 3.761842 6.274924 8.056584 5.798724 4.309006 1.419162 2.441940 2.537571 0.000000 3.685204 6.374523 7.648207 6.089859 4.899564 1.425354 2.441953 2.539927 2.431143 0.000000 3.787317 2.472040 3.458789 1.534081 2.553753 7.705523 4.985836 9.158503 6.770566 7.410179 0.000000 2.499133 4.938690 6.744183 4.395723 2.898392 2.474117 1.416519 3.841140 1.411660 2.821902 5.366983 0.000000 2.385452 5.070916 6.252514 4.781779 3.730459 2.469401 1.416571 3.834561 2.814718 1.404426 6.165902 2.451651 0.000000 6.573562 9.108916 10.571718 8.926251 7.603836 2.535704 5.221421 1.423197 3.770829 3.038134 10.156961 4.961906 4.417579 0.000000 6.616987 9.269979 10.925634 8.778267 7.305795 2.537637 5.228421 1.423193 3.042760 3.776460 9.745135 4.430731 4.960351 2.438698 0.000000 7.968301 10.502880 11.982142 10.312127 8.963219 3.834202 6.602688 2.467883 4.958160 4.424515 11.512653 6.242486 5.815884 1.411112 2.818375 0.000000 8.004231 10.642307 12.295797 10.183969 8.711235 3.835491 6.608229 2.467899 4.428534 4.961713 11.150342 5.828267 6.239031 2.818406 1.411114 2.440686 0.000000 8.607359 11.209911 12.787775 10.888662 9.463086 4.350441 7.206697 2.860000 5.232180 5.231781 11.972713 6.615527 6.607357 2.450887 2.450923 1.414304 1.414396 0.000000 3.862338 1.386153 1.246997 2.466928 3.631438 7.895814 5.159583 9.351183 7.407592 7.153343 3.262102 6.108757 5.800816 9.954542 10.331821 11.358588 11.690467 12.166843 0.000000 2.511118 2.120286 2.442042 1.104713 2.170792 6.723644 3.888277 8.209170 6.140970 6.080378 2.188963 4.787505 4.714890 9.046519 9.001669 10.440812 10.402227 11.063711 2.542366 0.000000 2.126689 2.524584 4.686136 2.171017 1.108445 5.172500 2.748782 6.576827 4.184472 5.091397 2.926436 2.837115 4.069227 7.537428 7.223835 8.866193 8.599950 9.346227 3.890030 3.070951 0.000000 2.122287 3.379594 4.917539 2.166989 1.109840 5.222135 2.778888 6.630807 4.240546 5.127918 2.702724 2.889139 4.094067 7.743246 7.118099 9.052364 8.523234 9.405473 4.548832 2.637228 1.808583 0.000000 4.653753 6.981120 8.889833 6.477020 4.954980 2.178231 3.427809 2.753319 1.095781 3.429509 7.280432 2.162631 3.910065 4.062670 2.773363 5.036849 4.066540 5.046731 8.194852 6.922968 4.689650 4.763329 0.000000 4.543406 7.154427 8.226982 6.939248 5.854558 2.184577 3.428138 2.756045 3.428898 1.095553 8.317877 3.917067 2.158526 2.769301 4.066762 4.061889 5.038652 5.044944 7.795274 6.821891 6.094529 6.118171 4.343673 0.000000 4.571936 2.719160 3.001591 2.175586 3.500656 8.655272 5.867084 10.125787 7.787767 8.251486 1.102440 6.377316 6.946409 11.068979 10.769519 12.443735 12.177612 12.960487 3.046205 2.518939 3.881495 3.744502 8.340575 9.101973 0.000000 4.060530 3.440106 4.215098 2.179489 2.845508 7.756304 5.148409 9.177359 6.783582 7.533339 1.105155 5.421818 6.347296 10.264799 9.645190 11.590158 11.044646 11.952433 4.209875 2.540186 3.389957 2.550577 7.241179 8.453213 1.785002 0.000000 4.191788 2.736161 4.185175 2.190419 2.804155 7.811565 5.237416 9.221706 6.756560 7.673420 1.104441 5.389776 6.515738 10.244691 9.747967 11.570471 11.131850 11.982218 3.716085 3.110561 2.751211 2.970022 7.138743 8.640738 1.792375 1.794587 0.000000 2.794110 4.749997 6.710372 4.112738 2.599879 3.453906 2.194499 4.704593 2.167710 3.915766 4.814827 1.094096 3.452306 5.892897 5.082487 7.111005 6.453871 7.359336 6.039414 4.689848 2.341774 2.407310 2.471721 5.011018 5.881329 4.826824 4.684169 0.000000 2.564398 4.950466 5.755361 4.770480 4.028319 3.466232 2.166258 4.722386 3.908708 2.184075 6.243838 3.434481 1.094172 5.101008 5.911621 6.474233 7.131757 7.380820 5.430888 4.504006 4.507923 4.514665 5.004004 2.503711 6.885651 6.484356 6.724642 4.348326 0.000000 6.288361 8.693876 10.046936 8.648286 7.430698 2.749475 5.029233 2.182583 4.056325 2.765087 9.970100 5.034480 4.049162 1.096026 3.435472 2.170207 3.913995 3.438545 9.428989 8.724569 7.381641 7.712660 4.559044 2.279402 10.816427 10.169943 10.098427 6.031338 4.563710 0.000000 6.368347 9.002745 10.700248 8.377514 6.883195 2.752643 5.042183 2.182613 2.774851 4.065091 9.214144 4.067241 5.037778 3.435530 1.096163 3.914076 2.170375 3.438748 10.133335 8.636886 6.816753 6.553351 2.288370 4.565405 10.268015 9.025015 9.193714 4.547913 6.048194 4.347625 0.000000 8.680293 11.131789 12.534105 11.039986 9.746800 4.707710 7.357093 3.455552 5.897325 5.087655 12.300271 7.120684 6.452219 2.173277 3.914289 1.095958 3.436322 2.179850 11.907580 11.138100 9.646068 9.914709 6.040266 4.553565 13.194247 12.432110 12.374038 8.024403 6.988658 2.491250 5.010025 0.000000 8.739060 11.367778 13.063977 10.827143 9.332670 4.709760 7.366181 3.455696 5.094495 5.902463 11.692437 6.467609 7.119781 3.914341 2.173471 3.436240 1.095983 2.179814 12.468218 11.072863 9.210710 9.041748 4.561248 6.043014 12.745784 11.514394 11.638872 6.969104 8.045418 5.009971 2.491681 4.345901 0.000000 9.702840 12.296161 13.875819 11.982173 10.551937 5.446032 8.302286 3.955591 6.303197 6.302269 13.056069 7.694991 7.686448 3.444656 3.444708 2.183361 2.183463 1.095592 13.250515 12.157869 10.420166 10.480548 6.054513 6.051776 14.049130 13.025237 13.051124 8.412095 8.434136 4.343007 4.343239 2.516228 2.516148 0.000000 4.509897 2.025255 2.095635 3.399454 4.368120 8.257349 5.675670 9.664560 7.824286 7.508366 4.155879 6.599197 6.223244 10.159066 10.708071 11.542969 12.028601 12.418025 1.106286 3.598299 4.406275 5.372596 8.598039 8.101551 3.930480 5.174321 4.403050 6.564228 5.840007 9.562356 10.587836 12.023189 12.845844 13.484619 0.000000 C16H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:11,18,16,17,14,15,9,10,12,13,5,19,4,8,6,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.1/rA:35OOO1CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s1s4;;s1;s6;s6;s6;s4;s7s9;s7s10;s8;s8;s14;s15;s16s17;s2s3;s4;s5;s5;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4126939 0.1120831 0.1061322 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 8736 LenP2D= 27930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.23D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.571111287303 -843.553265302130 0.017845985174 -843.720819006592 -0.167553704463 -843.347790123026 0.373028883567 -843.844255611642 -0.496465488616 -843.872637032083 -0.028381420441 -843.874869466393 -0.002232434310 -843.874975858102 -0.000106391709 -843.874988867272 -0.000013009170 -843.874992051676 -0.000003184404 -843.874928846255 0.000063205421 -843.874928968169 -0.000000121914 -843.874928992553 -0.000000024384 -843.874929059296 -0.000000066743 -843.874929066189 -0.000000006893 -843.874929066724 -0.000000000535 -843.874929066754 -0.000000000030 -843.874929066774 -0.000000000020 -843.874929067 18 8.397008749373e+02 -4.477397479292e+03 1.538654310669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923016. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 6.24D+02 1.39D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.42D+02 2.49D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 5.73D-01 6.42D-02. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.69D-04 1.31D-03. 75 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 6.10D-08 3.56D-05. 10 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 8.30D-12 3.57D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.49D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 508 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.281 -0.128 172.203 -10.674 2.540 99.972 498.393 -11.883 352.281 -35.131 20.377 177.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2207.100S Sat Jan 6 12:05:10 2018 -18.81608 -18.79869 -18.77266 -10.03120 -9.97831 -9.96946 -9.96899 -9.91732 -9.91494 -9.91228 -9.91137 -9.90949 -9.90850 -9.90671 -9.90649 -9.90629 -9.90533 -9.90449 -9.90422 -1.01532 -0.97672 -0.94123 -0.78987 -0.77027 -0.74376 -0.70348 -0.68497 -0.67301 -0.66144 -0.63318 -0.60427 -0.56553 -0.55876 -0.53748 -0.52188 -0.52152 -0.49289 -0.48158 -0.46789 -0.43558 -0.42974 -0.42015 -0.41637 -0.40172 -0.39941 -0.39812 -0.39227 -0.38852 -0.38049 -0.37074 -0.36843 -0.35461 -0.34451 -0.34271 -0.33884 -0.32596 -0.32026 -0.30583 -0.30182 -0.29846 -0.28634 -0.28395 -0.26711 -0.23878 -0.23434 -0.23032 -0.22574 -0.18792 -0.05871 -0.05698 -0.04425 -0.03568 -0.00404 0.03719 0.05140 0.07253 0.08483 0.08650 0.09652 0.10470 0.10813 0.11483 0.11896 0.13089 0.13279 0.14166 0.14486 0.15073 0.15601 0.15902 0.16144 0.16661 0.17639 0.18115 0.18509 0.19065 0.20138 0.20885 0.21485 0.21594 0.21766 0.22871 0.23503 0.24767 0.25520 0.25972 0.26678 0.27384 0.28233 0.28776 0.29646 0.29970 0.30451 0.32260 0.32668 0.33035 0.33610 0.34193 0.34695 0.35298 0.36119 0.36376 0.36729 0.36828 0.37454 0.38011 0.38524 0.38675 0.39447 0.39569 0.39934 0.40433 0.42277 0.42900 0.43270 0.43833 0.44983 0.45620 0.46093 0.47079 0.47498 0.48475 0.49038 0.50006 0.51074 0.53011 0.54813 0.55984 0.59115 0.60355 0.61495 0.62216 0.62769 0.63373 0.64029 0.65191 0.66158 0.68020 0.69935 0.71738 0.76212 0.76937 0.77801 0.80080 0.80911 0.82827 0.85332 0.87492 0.89765 0.91267 0.92332 0.92475 0.93022 0.94270 0.95782 0.96918 0.98519 0.99560 1.03048 1.03796 1.04567 1.05383 1.06491 1.07713 1.09552 1.11005 1.13035 1.14888 1.16620 1.18816 1.20359 1.21840 1.23931 1.25685 1.27474 1.31452 1.32151 1.36704 1.47663 1.48401 1.57549 1.68227 1.79679 22.26493 22.36595 22.42680 22.46526 22.53322 22.55539 22.57263 22.58903 22.59884 22.61480 22.63021 22.67972 22.71267 22.71767 22.77045 22.79202 41.46210 41.48749 41.55850 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.261206 -0.235399 -0.236217 -0.037883 -0.284944 0.352771 0.355912 0.339291 -0.400423 -0.371276 -0.692601 -0.358704 -0.397885 -0.397734 -0.395449 -0.234784 -0.236847 -0.244138 0.020621 0.263033 0.226044 0.202739 0.236584 0.240640 0.253271 0.219292 0.222839 0.243441 0.251903 0.236310 0.235094 0.224666 0.224146 0.228906 0.207989 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.261206 -0.235399 -0.236217 0.225150 0.143839 0.352771 0.355912 0.339291 -0.163839 -0.130637 0.002801 -0.115264 -0.145981 -0.161425 -0.160355 -0.010118 -0.012701 -0.015233 0.228610 0.00000 -2.72073993e-01 1.07874140e+00 4.40303778e-01 3.08280690e+02 -1.28441573e-01 1.72202748e+02 -1.06735166e+01 2.53951028e+00 9.99717150e+01 -6.0800 -0.0008 -0.0004 0.0004 0.6695 9.0280 20.2780 23.1982 34.9632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2637 23.1968 34.8790 63.7109 70.4001 75.5349 120.1199 136.1782 170.2996 201.0368 203.9991 212.3706 250.4457 289.1741 330.4577 347.6695 388.9984 405.9500 415.5950 430.5245 467.5968 488.7602 509.8155 549.7630 591.2341 613.8784 635.5072 701.9000 704.0483 725.0509 726.9236 758.1219 769.9004 805.8967 816.3048 839.1810 848.7998 911.9853 915.6344 937.1605 944.4958 960.3347 963.6150 972.1085 986.5897 991.1000 992.3584 996.8450 1015.3326 1040.5729 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